Molecule

ID:42473

General Information
Structure
Molecular Formula
C₁₅H₁₂Cl₂O₃
Molecular Mass
311.15998
Exact Mass
310.0163496
Charge
0
InChI
InChI=1S/C15H12Cl2O3/c16-11-6-7-14(12(17)9-11)20-13-4-2-1-3-10(13)5-8-15(18)19/h1-4,6-7,9H,5,8H2,(H,18,19)
InChIKey
DDTJUXHTRMKODI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccccc1Oc1ccc(cc1Cl)Cl
Isomeric Smiles
O(c1c(cc(cc1)Cl)Cl)c1c(CCC(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.7035131
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9685266
LogD (pH = 7.4)
1.4598846
Log P
4.7639394
Molar Refractivity
77.817
Polarizability
30.48491
Polar Surface Area
46.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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